CID 86642872

1228943-80-3

Structural Information

Molecular Formula
C9H13ClO
SMILES
CC1(CCC(=C(C1)Cl)C=O)C
InChI
InChI=1S/C9H13ClO/c1-9(2)4-3-7(6-11)8(10)5-9/h6H,3-5H2,1-2H3
InChIKey
BSXRPCFOXBDGBC-UHFFFAOYSA-N
Compound name
2-chloro-4,4-dimethylcyclohexene-1-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

192
Patents

172.06549 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.072766 132.5
[M+Na]+ 195.054708 141.8
[M-H]- 171.058214 136.5
[M+NH4]+ 190.099313 156.3
[M+K]+ 211.028648 138.5
[M+H-H2O]+ 155.062750 129.3
[M+HCOO]- 217.063691 150.2
[M+CH3COO]- 231.079341 178.9
[M+Na-2H]- 193.040156 138.3
[M]+ 172.06494142 133.3
[M]- 172.06603858 133.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe